Molecule ID: mol14409
SMILES: O=C1C[C@@H]2OCC=C3C(S(=O)(=O)O)N4CC[C@@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChI: InChI=1S/C21H22N2O5S/c24-17-10-15-18-12-9-16-21(13-3-1-2-4-14(13)23(17)19(18)21)6-7-22(16)20(29(25,26)27)11(12)5-8-28-15/h1-5,12,15-16,18-20H,6-10H2,(H,25,26,27)/t12-,15-,16-,18-,19-,20?,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | Datawarrior | 1 » 0 |